ACCESSION: MSBNK-BGC_Munich-RP022202
RECORD_TITLE: L-Carnitine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 222

CH$NAME: L-Carnitine
CH$NAME: DL-Carnitine
CH$NAME: 3-hydroxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₅NO₃
CH$EXACT_MASS: 161.10519
CH$SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
CH$IUPAC: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
CH$LINK: CAS 406-76-8
CH$LINK: CHEBI 17126
CH$LINK: PUBCHEM CID:288
CH$LINK: INCHIKEY PHIQHXFUZVPYII-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 282
CH$LINK: COMPTOX DTXSID3022744

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.590 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 162.112
MS$FOCUSED_ION: PRECURSOR_M/Z 162.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0udr-4900000000-32284c271a6407012a4e
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0325 12386 27
  61.0274 1998 4
  85.0276 332476 747
  87.0321 1334 2
  102.0911 141552 318
  103.0387 444380 999
  121.0503 784 1
  162.1121 140302 315
  164.117 902 2
//